Forum for Science, Industry and Business

Sponsored by:     3M 
Search our Site:

 

A New Step towards "Computational Experiments"

04.10.2011
Scientists develop the most advanced computer model to-date of the scattering of polarized light from chiral molecules

An international research team has described the first calculations of Raman optical activity (ROA) spectra using coupled-cluster theory – one of the most reliable quantum chemical methods available.

ROA is a valuable tool for the structural characterization of a wide range of molecules, including large biomolecules such as viruses and proteins for which the technique holds a particular prominence. “We have developed the most advanced computer model to-date of the scattering of polarized light from chiral molecules”, says T. Daniel Crawford, researcher at Virginia Tech (USA), who carried out the simulations together with Kenneth Ruud of the University of Tromsø (Norway).

Chirality – or handedness – is a very important property in chemistry. The new results are presented in the journal ChemPhysChem.

A long-term goal of this area of research is to enable laboratory chemists to carry out their own simulations to study compounds ranging from small molecules to pharmaceuticals and viruses. “This will allow them to identify which ‘hand’ of the compound reacts in a desired way –from providing a certain scent to fighting tumors”, Crawford says. He points out that the model developed by him and his Norwegian colleague is capable of providing predictions of many molecular properties that equal –and sometimes exceed– the accuracy of even the best available experiments. Besides describing the fundamental theoretical aspects of the coupled-cluster functions used in the calculation of ROA spectra, Crawford and Ruud have demonstrated the effectiveness of their method through benchmark computations on (S)-methyloxirane –a compound for which experimental gas-phase data are available. Such rare experimental data, which are free of perturbative solvent effects, provide an excellent testing ground for advanced quantum-chemical methods.

According to the researchers, their future work will focus on more systematic comparisons between coupled-cluster ROA spectra and both density functional theory (DFT) and experiment, including more molecular examples. “Ultimately, we and the world's other quantum chemists seek to carry out ‘computational experiments’ that will provide reliable data more quickly, more safely, and with less expense than laboratory analyses”, Crawford adds.

Author: Daniel Crawford, Virginia Polytechnic Institute, Blacksburg (USA), http://www.chem.vt.edu/people/faculty/crawford-daniel/index.html
Title: Coupled-Cluster Calculations of Vibrational Raman Optical Activity Spectra

ChemPhysChem, Permalink to the article: http://dx.doi.org/10.1002/cphc.201100547

Daniel Crawford | Angewandte Chemie
Further information:
http://www.wiley.com

More articles from Life Sciences:

nachricht Not of Divided Mind
19.01.2017 | Hertie-Institut für klinische Hirnforschung (HIH)

nachricht CRISPR meets single-cell sequencing in new screening method
19.01.2017 | CeMM Forschungszentrum für Molekulare Medizin der Österreichischen Akademie der Wissenschaften

All articles from Life Sciences >>>

The most recent press releases about innovation >>>

Die letzten 5 Focus-News des innovations-reports im Überblick:

Im Focus: Traffic jam in empty space

New success for Konstanz physicists in studying the quantum vacuum

An important step towards a completely new experimental access to quantum physics has been made at University of Konstanz. The team of scientists headed by...

Im Focus: How gut bacteria can make us ill

HZI researchers decipher infection mechanisms of Yersinia and immune responses of the host

Yersiniae cause severe intestinal infections. Studies using Yersinia pseudotuberculosis as a model organism aim to elucidate the infection mechanisms of these...

Im Focus: Interfacial Superconductivity: Magnetic and superconducting order revealed simultaneously

Researchers from the University of Hamburg in Germany, in collaboration with colleagues from the University of Aarhus in Denmark, have synthesized a new superconducting material by growing a few layers of an antiferromagnetic transition-metal chalcogenide on a bismuth-based topological insulator, both being non-superconducting materials.

While superconductivity and magnetism are generally believed to be mutually exclusive, surprisingly, in this new material, superconducting correlations...

Im Focus: Studying fundamental particles in materials

Laser-driving of semimetals allows creating novel quasiparticle states within condensed matter systems and switching between different states on ultrafast time scales

Studying properties of fundamental particles in condensed matter systems is a promising approach to quantum field theory. Quasiparticles offer the opportunity...

Im Focus: Designing Architecture with Solar Building Envelopes

Among the general public, solar thermal energy is currently associated with dark blue, rectangular collectors on building roofs. Technologies are needed for aesthetically high quality architecture which offer the architect more room for manoeuvre when it comes to low- and plus-energy buildings. With the “ArKol” project, researchers at Fraunhofer ISE together with partners are currently developing two façade collectors for solar thermal energy generation, which permit a high degree of design flexibility: a strip collector for opaque façade sections and a solar thermal blind for transparent sections. The current state of the two developments will be presented at the BAU 2017 trade fair.

As part of the “ArKol – development of architecturally highly integrated façade collectors with heat pipes” project, Fraunhofer ISE together with its partners...

All Focus news of the innovation-report >>>

Anzeige

Anzeige

Event News

Sustainable Water use in Agriculture in Eastern Europe and Central Asia

19.01.2017 | Event News

12V, 48V, high-voltage – trends in E/E automotive architecture

10.01.2017 | Event News

2nd Conference on Non-Textual Information on 10 and 11 May 2017 in Hannover

09.01.2017 | Event News

 
Latest News

New Study Will Help Find the Best Locations for Thermal Power Stations in Iceland

19.01.2017 | Earth Sciences

Not of Divided Mind

19.01.2017 | Life Sciences

Molecule flash mob

19.01.2017 | Physics and Astronomy

VideoLinks
B2B-VideoLinks
More VideoLinks >>>